benzyl-ethyl-bis(prop-2-enyl)azanium;methyl hydrogen sulfate

C16H26NO4S+ — CID 174608123

IUPACbenzyl-ethyl-bis(prop-2-enyl)azanium;methyl hydrogen sulfate
SMILESC=CC[N+](CC)(CC=C)Cc1ccccc1.COS(=O)(=O)O
InChIInChI=1S/C15H22N.CH4O4S/c1-4-12-16(6-3,13-5-2)14-15-10-8-7-9-11-15;1-5-6(2,3)4/h4-5,7-11H,1-2,6,12-14H2,3H3;1H3,(H,2,3,4)/q+1;
InChIKeyKYOJZCLLQANTHZ-UHFFFAOYSA-N
MW328.45 g/mol
LogP2.83
Rot. Bonds8

About benzyl-ethyl-bis(prop-2-enyl)azanium;methyl hydrogen sulfate

benzyl-ethyl-bis(prop-2-enyl)azanium;methyl hydrogen sulfate (PubChem CID 174608123) has the molecular formula C16H26NO4S+ and a molecular weight of 328.45 g/mol. Its IUPAC name is benzyl-ethyl-bis(prop-2-enyl)azanium;methyl hydrogen sulfate.

Molecular Properties

Compound Namebenzyl-ethyl-bis(prop-2-enyl)azanium;methyl hydrogen sulfate
PubChem CID174608123
Molecular FormulaC16H26NO4S+
Molecular Weight328.45 g/mol
Exact Mass328.16
IUPAC Namebenzyl-ethyl-bis(prop-2-enyl)azanium;methyl hydrogen sulfate
SMILESC=CC[N+](CC)(CC=C)Cc1ccccc1.COS(=O)(=O)O
InChIInChI=1S/C15H22N.CH4O4S/c1-4-12-16(6-3,13-5-2)14-15-10-8-7-9-11-15;1-5-6(2,3)4/h4-5,7-11H,1-2,6,12-14H2,3H3;1H3,(H,2,3,4)/q+1;
InChIKeyKYOJZCLLQANTHZ-UHFFFAOYSA-N
XLogP2.83
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze benzyl-ethyl-bis(prop-2-enyl)azanium;methyl hydrogen sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl-ethyl-bis(prop-2-enyl)azanium;methyl sulfate
CID 87531454
tribenzyl(prop-2-enyl)azanium
CID 22283727
azanium;benzyl(triethyl)azanium;hydrogen sulfate
CID 172746378
[4-[[diethyl(prop-2-enyl)azaniumyl]methyl]phenyl]methyl-diethyl-prop-2-enylazanium bromide
CID 54610948
benzyl(triethyl)azanium;prop-2-enamide;bromide
CID 88664409
benzyl(triethyl)azanium;prop-2-enamide;chloride
CID 87304948
tris(benzyl(triethyl)azanium);tribromide
CID 86596066
benzyl-didecyl-prop-2-enylazanium chloride
CID 87122462
methyl hydrogen sulfate;phenylmethanamine
CID 173476634
benzyl(triethyl)azanium;hydrogen carbonate
CID 29687
benzyl-diethyl-(2-prop-2-enoyloxyethyl)azanium iodide
CID 142745009
benzyl-diethyl-(2-prop-2-enoyloxypropyl)azanium
CID 3022823

Frequently Asked Questions

What is the IUPAC name of benzyl-ethyl-bis(prop-2-enyl)azanium;methyl hydrogen sulfate?
The IUPAC name of benzyl-ethyl-bis(prop-2-enyl)azanium;methyl hydrogen sulfate (CID 174608123) is benzyl-ethyl-bis(prop-2-enyl)azanium;methyl hydrogen sulfate.
What is the SMILES notation for benzyl-ethyl-bis(prop-2-enyl)azanium;methyl hydrogen sulfate?
The canonical SMILES for benzyl-ethyl-bis(prop-2-enyl)azanium;methyl hydrogen sulfate is C=CC[N+](CC)(CC=C)Cc1ccccc1.COS(=O)(=O)O.
What is the InChIKey of benzyl-ethyl-bis(prop-2-enyl)azanium;methyl hydrogen sulfate?
The InChIKey is KYOJZCLLQANTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N.CH4O4S/c1-4-12-16(6-3,13-5-2)14-15-10-8-7-9-11-15;1-5-6(2,3)4/h4-5,7-11H,1-2,6,12-14H2,3H3;1H3,(H,2,3,4)/q+1;.
What are the key properties of benzyl-ethyl-bis(prop-2-enyl)azanium;methyl hydrogen sulfate?
benzyl-ethyl-bis(prop-2-enyl)azanium;methyl hydrogen sulfate has a molecular weight of 328.45 g/mol, XLogP of 2.83, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-ethyl-bis(prop-2-enyl)azanium;methyl hydrogen sulfate is sourced from PubChem (CID 174608123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).